CID 2737779

2-chloro-6-phenoxybenzonitrile

Structural Information

Molecular Formula
C13H8ClNO
SMILES
C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)C#N
InChI
InChI=1S/C13H8ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
InChIKey
XQEBKWUAXCHXRY-UHFFFAOYSA-N
Compound name
2-chloro-6-phenoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

229.02943 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.036706 150.7
[M+Na]+ 252.018648 163.0
[M-H]- 228.022154 156.4
[M+NH4]+ 247.063253 167.7
[M+K]+ 267.992588 155.9
[M+H-H2O]+ 212.026690 138.2
[M+HCOO]- 274.027631 167.7
[M+CH3COO]- 288.043281 162.8
[M+Na-2H]- 250.004096 156.5
[M]+ 229.02888142 148.3
[M]- 229.02997858 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe